Figure 3.

Knowledge-based predictions from the NN. Predictions are shown for (A) estradiol, a uterotrophic training compound; (B) naringenin and (C) pregnenolone, estrogenic external validation compounds; and (D) tributyltin chloride, the false positive training compound. Each panel contains a diagram of the neurons and weighted edges of the NN’s inner layers, where pink neurons with a value of 1 represent active bioassay results, and gray neurons with a value of 0 represent inactive bioassay results. Neurons with heavy edges represent bioassays known to encompass KEs in the nuclear ER alpha and beta adverse outcome pathway. Edges with heavy edges represent connections between the activated neuron(s) in each layer.